1-(2-ethoxyethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 353884
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1cc(ncn1)O)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C17H19N5O4/c1-2-26-6-5-22-14-4-3-11(7-13(14)21-17(22)25)16(24)18-9-12-8-15(23)20-10-19-12/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,18,24)(H,21,25)(H,19,20,23)
• InChIKey: SKMCQKCPEUHEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.646094
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.74788254
• LogD (pH = 7.4): 0.74786013
• Log P: 0.7478844
• Molar Refractivity: 95.927 cm^3
• Polarizability: 34.99733 Å^3
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.87
• LOG S: -2.13
• Polar Surface Area: 122.13 Å^2
• Rotatable Bonds: 7